Spektraris NMR
(3Z)-Coumaroylhederagenin
Common Name: (3Z)-Coumaroylhederagenin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(36(4,24-40)29(35)15-18-38(30,37)6)45-32(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9-/t28-,29+,30+,31-,35-,36-,37+,38+,39-/m0/s1
InChIKey: InChIKey=BCJLQRJLEJBGFM-DMMZMUBQSA-N
Formula: C39H54O6
Molecular Weight: 618.84393
Exact Mass: 618.392039
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Chang, C.I., Kuo, C.C., Chang, J.Y., Kuo, Y.H. J Nat Prod (2004) 67, 91-3
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Oleananes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (CH2) | 38 |
| 2 (CH2) | 29.7 |
| 3 (CH) | 74.6 |
| 4 (C) | 42.4 |
| 5 (CH) | 46.7 |
| 6 (CH2) | 17.7 |
| 7 (CH2) | 32.2 |
| 8 (C) | 39.3 |
| 9 (CH) | 47.5 |
| 10 (C) | 36.8 |
| 11 (CH2) | 23.4 |
| 12 (CH) | 122.4 |
| 13 (C) | 143.8 |
| 14 (C) | 41.7 |
| 15 (CH2) | 27.7 |
| 16 (CH2) | 23 |
| 17 (C) | 45.9 |
| 18 (CH) | 40.9 |
| 19 (CH2) | 46.5 |
| 20 (C) | 30.7 |
| 21 (CH2) | 33.8 |
| 22 (CH2) | 32.4 |
| 23 (CH2) | 64.2 |
| 24 (CH3) | 12.8 |
| 25 (CH3) | 16 |
| 26 (CH3) | 17.1 |
| 27 (CH3) | 26 |
| 28 (C) | 182.4 |
| 29 (CH3) | 30 |
| 30 (CH3) | 23.6 |
| 3a (C) | 167.5 |
| 3b (CH) | 117 |
| 3c (CH) | 144.3 |
| 3d (C) | 127.3 |
| 3e (CH) | 132.4 |
| 3f (CH) | 115 |
| 3g (C) | 157 |
| 3h (CH) | 115 |
| 3i (CH) | 132.4 |
